1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid

C12H16NO3PS — CID 20520065

IUPAC1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid
SMILESCCC(P(CCC#N)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C12H16NO3PS/c1-2-12(18(14,15)16)17(10-6-9-13)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,10H2,1H3,(H,14,15,16)
InChIKeyOYQGFSXBEADXFQ-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.33
Rot. Bonds6

About 1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid

1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid (PubChem CID 20520065) has the molecular formula C12H16NO3PS and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid
PubChem CID20520065
Molecular FormulaC12H16NO3PS
Molecular Weight285.31 g/mol
Exact Mass285.06
IUPAC Name1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid
SMILESCCC(P(CCC#N)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C12H16NO3PS/c1-2-12(18(14,15)16)17(10-6-9-13)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,10H2,1H3,(H,14,15,16)
InChIKeyOYQGFSXBEADXFQ-UHFFFAOYSA-N
XLogP2.33
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[methyl(phenyl)phosphanyl]propanenitrile
CID 86160293
2-(1-diphenylphosphanylpropylidene)propanedinitrile
CID 12557470
1-diphenylphosphanylethanesulfonic acid
CID 19437390
3-diphenylphosphanylpentanenitrile
CID 10956491
1-(N-ethylanilino)propane-1-sulfonic acid
CID 19352883
1,1'-biphenyl;pentanenitrile
CID 161141924
3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide
CID 95621949
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
benzyl-dimethyl-(1-sulfopropyl)azanium
CID 121335180
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
1,1'-biphenyl;butanenitrile;phosphoric acid
CID 174529193
pentanenitrile;toluene
CID 158377987

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid?
The IUPAC name of 1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid (CID 20520065) is 1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid.
What is the SMILES notation for 1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid?
The canonical SMILES for 1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid is CCC(P(CCC#N)c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid?
The InChIKey is OYQGFSXBEADXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO3PS/c1-2-12(18(14,15)16)17(10-6-9-13)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,10H2,1H3,(H,14,15,16).
What are the key properties of 1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid?
1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid has a molecular weight of 285.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyanoethyl(phenyl)phosphanyl]propane-1-sulfonic acid is sourced from PubChem (CID 20520065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).